HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 10.652 | 10.157 | 14.688 | 90.00 | 129.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.538 | 10.005 | 15.297 | 90.00 | 127.22 | 90.00 | -777.715 eV | 1.36% | Download CIF |
| MACE-OFF Best | P21/c (14) | 10.614 | 9.891 | 14.713 | 90.00 | 130.50 | 90.00 | -150300.438 kJ/mol | 0.58% | Download CIF |
| UMA | P21/c (14) | 10.776 | 10.241 | 14.930 | 90.00 | 129.27 | 90.00 | -774.866 eV | 0.66% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.136 | 9.611 | 15.437 | 90.00 | 123.60 | 90.00 | -777.365 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.113 | 9.875 | 14.985 | 90.00 | 130.41 | 90.00 | -150300.360 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.710 | 10.075 | 15.035 | 90.00 | 128.42 | 90.00 | -774.832 eV | 0.75% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.